1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone

C21H23NO4S — CID 24827830

IUPAC1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone
SMILESC=C(c1ccc(C(C)=O)cc1)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1O
InChIInChI=1S/C21H23NO4S/c1-14-4-10-19(11-5-14)27(25,26)22-12-20(21(24)13-22)15(2)17-6-8-18(9-7-17)16(3)23/h4-11,20-21,24H,2,12-13H2,1,3H3/t20-,21-/m1/s1
InChIKeyJVTNUTUTJLONEY-NHCUHLMSSA-N
MW385.49 g/mol
LogP2.89
Rot. Bonds5

About 1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone

1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone (PubChem CID 24827830) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone
PubChem CID24827830
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone
SMILESC=C(c1ccc(C(C)=O)cc1)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1O
InChIInChI=1S/C21H23NO4S/c1-14-4-10-19(11-5-14)27(25,26)22-12-20(21(24)13-22)15(2)17-6-8-18(9-7-17)16(3)23/h4-11,20-21,24H,2,12-13H2,1,3H3/t20-,21-/m1/s1
InChIKeyJVTNUTUTJLONEY-NHCUHLMSSA-N
XLogP2.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone (CID 24827830) is 1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone is C=C(c1ccc(C(C)=O)cc1)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1O.
What is the InChIKey of 1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone?
The InChIKey is JVTNUTUTJLONEY-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-14-4-10-19(11-5-14)27(25,26)22-12-20(21(24)13-22)15(2)17-6-8-18(9-7-17)16(3)23/h4-11,20-21,24H,2,12-13H2,1,3H3/t20-,21-/m1/s1.
What are the key properties of 1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone?
1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone has a molecular weight of 385.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone is sourced from PubChem (CID 24827830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).